USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 153 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 THR OG1 : rot -38:sc= 1.45 USER MOD Set 1.2: A 9 SER OG : rot 117:sc= 0.16 USER MOD Set 2.1: A 8 LYS NZ :NH3+ 167:sc= 1.01 (180deg=0.00287) USER MOD Set 2.2: A 10 TYR OH : rot 180:sc= 0.747 USER MOD Single : A 1 LEU N :NH3+ 160:sc= 0.965 (180deg=0.926) USER MOD Single : A 13 LYS NZ :NH3+ 142:sc= 1.2 (180deg=-0.243) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 11.277 3.832 -0.748 1.00 0.00 N ATOM 2 CA LEU A 1 11.240 3.220 -2.062 1.00 0.00 C ATOM 3 C LEU A 1 11.029 1.713 -1.997 1.00 0.00 C ATOM 4 O LEU A 1 11.963 0.943 -1.960 1.00 0.00 O ATOM 5 CB LEU A 1 12.428 3.677 -2.969 1.00 0.00 C ATOM 6 CG LEU A 1 13.827 3.898 -2.315 1.00 0.00 C ATOM 7 CD1 LEU A 1 14.465 2.614 -1.805 1.00 0.00 C ATOM 8 CD2 LEU A 1 14.759 4.605 -3.287 1.00 0.00 C ATOM 0 H1 LEU A 1 11.746 4.758 -0.809 1.00 0.00 H new ATOM 0 H2 LEU A 1 10.306 3.958 -0.396 1.00 0.00 H new ATOM 0 H3 LEU A 1 11.805 3.219 -0.094 1.00 0.00 H new ATOM 0 HA LEU A 1 10.352 3.598 -2.568 1.00 0.00 H new ATOM 0 HB2 LEU A 1 12.546 2.935 -3.759 1.00 0.00 H new ATOM 0 HB3 LEU A 1 12.137 4.611 -3.450 1.00 0.00 H new ATOM 0 HG LEU A 1 13.663 4.528 -1.440 1.00 0.00 H new ATOM 0 HD11 LEU A 1 15.435 2.841 -1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 1 13.820 2.161 -1.052 1.00 0.00 H new ATOM 0 HD13 LEU A 1 14.598 1.919 -2.634 1.00 0.00 H new ATOM 0 HD21 LEU A 1 15.731 4.752 -2.817 1.00 0.00 H new ATOM 0 HD22 LEU A 1 14.878 3.997 -4.184 1.00 0.00 H new ATOM 0 HD23 LEU A 1 14.336 5.573 -3.558 1.00 0.00 H new ATOM 20 N VAL A 2 9.787 1.319 -1.882 1.00 0.00 N ATOM 21 CA VAL A 2 9.425 -0.082 -1.871 1.00 0.00 C ATOM 22 C VAL A 2 8.845 -0.412 -3.207 1.00 0.00 C ATOM 23 O VAL A 2 9.275 -1.338 -3.890 1.00 0.00 O ATOM 24 CB VAL A 2 8.402 -0.419 -0.744 1.00 0.00 C ATOM 25 CG1 VAL A 2 8.051 -1.906 -0.740 1.00 0.00 C ATOM 26 CG2 VAL A 2 8.936 0.005 0.619 1.00 0.00 C ATOM 0 H VAL A 2 8.996 1.957 -1.793 1.00 0.00 H new ATOM 0 HA VAL A 2 10.316 -0.677 -1.670 1.00 0.00 H new ATOM 0 HB VAL A 2 7.491 0.143 -0.948 1.00 0.00 H new ATOM 0 HG11 VAL A 2 7.336 -2.109 0.057 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.612 -2.179 -1.700 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.955 -2.493 -0.575 1.00 0.00 H new ATOM 0 HG21 VAL A 2 8.204 -0.241 1.389 1.00 0.00 H new ATOM 0 HG22 VAL A 2 9.869 -0.521 0.824 1.00 0.00 H new ATOM 0 HG23 VAL A 2 9.117 1.080 0.620 1.00 0.00 H new ATOM 36 N ARG A 3 7.889 0.387 -3.561 1.00 0.00 N ATOM 37 CA ARG A 3 7.168 0.353 -4.846 1.00 0.00 C ATOM 38 C ARG A 3 6.314 -0.930 -5.067 1.00 0.00 C ATOM 39 O ARG A 3 5.154 -0.828 -5.500 1.00 0.00 O ATOM 40 CB ARG A 3 8.136 0.640 -6.038 1.00 0.00 C ATOM 41 CG ARG A 3 7.527 0.663 -7.467 1.00 0.00 C ATOM 42 CD ARG A 3 6.425 1.729 -7.661 1.00 0.00 C ATOM 43 NE ARG A 3 5.188 1.361 -6.970 1.00 0.00 N ATOM 44 CZ ARG A 3 4.055 2.044 -6.907 1.00 0.00 C ATOM 45 NH1 ARG A 3 3.919 3.208 -7.544 1.00 0.00 N ATOM 46 NH2 ARG A 3 3.048 1.537 -6.207 1.00 0.00 N ATOM 0 H ARG A 3 7.554 1.129 -2.947 1.00 0.00 H new ATOM 0 HA ARG A 3 6.436 1.159 -4.803 1.00 0.00 H new ATOM 0 HB2 ARG A 3 8.612 1.604 -5.860 1.00 0.00 H new ATOM 0 HB3 ARG A 3 8.924 -0.113 -6.020 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.324 0.843 -8.188 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.112 -0.320 -7.690 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.778 2.690 -7.287 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.224 1.855 -8.725 1.00 0.00 H new ATOM 0 HE ARG A 3 5.200 0.469 -6.476 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.694 3.584 -8.090 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.040 3.722 -7.485 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.157 0.641 -5.733 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.165 2.044 -6.143 1.00 0.00 H new ATOM 60 N GLY A 4 6.856 -2.090 -4.785 1.00 0.00 N ATOM 61 CA GLY A 4 6.137 -3.330 -5.010 1.00 0.00 C ATOM 62 C GLY A 4 5.029 -3.564 -4.000 1.00 0.00 C ATOM 63 O GLY A 4 5.197 -4.299 -3.038 1.00 0.00 O ATOM 0 H GLY A 4 7.793 -2.206 -4.399 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.711 -3.320 -6.013 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.839 -4.163 -4.971 1.00 0.00 H new ATOM 67 N CYS A 5 3.913 -2.918 -4.214 1.00 0.00 N ATOM 68 CA CYS A 5 2.768 -3.073 -3.404 1.00 0.00 C ATOM 69 C CYS A 5 1.528 -2.756 -4.212 1.00 0.00 C ATOM 70 O CYS A 5 1.546 -1.853 -5.072 1.00 0.00 O ATOM 71 CB CYS A 5 2.847 -2.146 -2.182 1.00 0.00 C ATOM 72 SG CYS A 5 3.117 -0.357 -2.545 1.00 0.00 S ATOM 0 H CYS A 5 3.788 -2.256 -4.980 1.00 0.00 H new ATOM 0 HA CYS A 5 2.719 -4.104 -3.055 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.922 -2.246 -1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.656 -2.493 -1.539 1.00 0.00 H new ATOM 77 N TRP A 6 0.470 -3.486 -3.968 1.00 0.00 N ATOM 78 CA TRP A 6 -0.809 -3.214 -4.553 1.00 0.00 C ATOM 79 C TRP A 6 -1.859 -3.714 -3.565 1.00 0.00 C ATOM 80 O TRP A 6 -1.630 -4.723 -2.907 1.00 0.00 O ATOM 81 CB TRP A 6 -0.903 -3.826 -5.977 1.00 0.00 C ATOM 82 CG TRP A 6 -1.866 -4.948 -6.168 1.00 0.00 C ATOM 83 CD1 TRP A 6 -1.630 -6.281 -6.004 1.00 0.00 C ATOM 84 CD2 TRP A 6 -3.213 -4.825 -6.596 1.00 0.00 C ATOM 85 NE1 TRP A 6 -2.765 -6.992 -6.304 1.00 0.00 N ATOM 86 CE2 TRP A 6 -3.752 -6.115 -6.671 1.00 0.00 C ATOM 87 CE3 TRP A 6 -4.013 -3.735 -6.919 1.00 0.00 C ATOM 88 CZ2 TRP A 6 -5.062 -6.346 -7.062 1.00 0.00 C ATOM 89 CZ3 TRP A 6 -5.304 -3.951 -7.302 1.00 0.00 C ATOM 90 CH2 TRP A 6 -5.823 -5.254 -7.373 1.00 0.00 C ATOM 0 H TRP A 6 0.477 -4.296 -3.348 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.977 -2.149 -4.715 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.169 -3.029 -6.672 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.089 -4.178 -6.261 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -0.692 -6.712 -5.686 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -2.859 -8.007 -6.261 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.618 -2.731 -6.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.464 -7.347 -7.118 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.934 -3.111 -7.553 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -6.848 -5.397 -7.681 1.00 0.00 H new ATOM 101 N THR A 7 -2.941 -2.983 -3.386 1.00 0.00 N ATOM 102 CA THR A 7 -3.897 -3.353 -2.369 1.00 0.00 C ATOM 103 C THR A 7 -5.031 -4.159 -2.958 1.00 0.00 C ATOM 104 O THR A 7 -5.691 -3.724 -3.926 1.00 0.00 O ATOM 105 CB THR A 7 -4.472 -2.110 -1.587 1.00 0.00 C ATOM 106 OG1 THR A 7 -5.446 -1.401 -2.367 1.00 0.00 O ATOM 107 CG2 THR A 7 -3.359 -1.138 -1.285 1.00 0.00 C ATOM 0 H THR A 7 -3.175 -2.147 -3.921 1.00 0.00 H new ATOM 0 HA THR A 7 -3.353 -3.966 -1.651 1.00 0.00 H new ATOM 0 HB THR A 7 -4.933 -2.491 -0.675 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.163 -1.381 -3.305 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.761 -0.281 -0.745 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.602 -1.630 -0.674 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.908 -0.800 -2.218 1.00 0.00 H new ATOM 115 N LYS A 8 -5.248 -5.330 -2.434 1.00 0.00 N ATOM 116 CA LYS A 8 -6.402 -6.056 -2.834 1.00 0.00 C ATOM 117 C LYS A 8 -7.471 -5.682 -1.823 1.00 0.00 C ATOM 118 O LYS A 8 -7.516 -6.208 -0.701 1.00 0.00 O ATOM 119 CB LYS A 8 -6.118 -7.591 -2.876 1.00 0.00 C ATOM 120 CG LYS A 8 -7.218 -8.478 -3.532 1.00 0.00 C ATOM 121 CD LYS A 8 -8.516 -8.566 -2.717 1.00 0.00 C ATOM 122 CE LYS A 8 -8.307 -9.287 -1.388 1.00 0.00 C ATOM 123 NZ LYS A 8 -9.500 -9.200 -0.518 1.00 0.00 N ATOM 0 H LYS A 8 -4.652 -5.789 -1.745 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.721 -5.808 -3.846 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.183 -7.752 -3.413 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.962 -7.938 -1.855 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.448 -8.082 -4.521 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.822 -9.483 -3.676 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.895 -7.562 -2.529 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.275 -9.090 -3.299 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.071 -10.334 -1.577 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.449 -8.855 -0.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.407 -9.875 0.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.583 -8.235 -0.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.351 -9.428 -1.071 1.00 0.00 H new ATOM 137 N SER A 9 -8.325 -4.824 -2.244 1.00 0.00 N ATOM 138 CA SER A 9 -9.345 -4.252 -1.422 1.00 0.00 C ATOM 139 C SER A 9 -10.620 -4.303 -2.223 1.00 0.00 C ATOM 140 O SER A 9 -10.673 -5.031 -3.218 1.00 0.00 O ATOM 141 CB SER A 9 -8.954 -2.795 -1.120 1.00 0.00 C ATOM 142 OG SER A 9 -7.631 -2.724 -0.599 1.00 0.00 O ATOM 0 H SER A 9 -8.340 -4.483 -3.205 1.00 0.00 H new ATOM 0 HA SER A 9 -9.471 -4.784 -0.479 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.024 -2.199 -2.030 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.655 -2.367 -0.404 1.00 0.00 H new ATOM 0 HG SER A 9 -7.063 -2.219 -1.217 1.00 0.00 H new ATOM 148 N TYR A 10 -11.649 -3.608 -1.795 1.00 0.00 N ATOM 149 CA TYR A 10 -12.845 -3.510 -2.520 1.00 0.00 C ATOM 150 C TYR A 10 -13.273 -2.039 -2.477 1.00 0.00 C ATOM 151 O TYR A 10 -13.710 -1.565 -1.436 1.00 0.00 O ATOM 152 CB TYR A 10 -13.902 -4.370 -1.850 1.00 0.00 C ATOM 153 CG TYR A 10 -13.488 -5.812 -1.625 1.00 0.00 C ATOM 154 CD1 TYR A 10 -13.333 -6.696 -2.688 1.00 0.00 C ATOM 155 CD2 TYR A 10 -13.212 -6.270 -0.344 1.00 0.00 C ATOM 156 CE1 TYR A 10 -12.906 -7.993 -2.473 1.00 0.00 C ATOM 157 CE2 TYR A 10 -12.799 -7.561 -0.123 1.00 0.00 C ATOM 158 CZ TYR A 10 -12.641 -8.417 -1.187 1.00 0.00 C ATOM 159 OH TYR A 10 -12.196 -9.708 -0.961 1.00 0.00 O ATOM 0 H TYR A 10 -11.654 -3.094 -0.914 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.717 -3.847 -3.549 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -14.159 -3.925 -0.889 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.805 -4.355 -2.460 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -13.549 -6.365 -3.693 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -13.324 -5.599 0.494 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -12.781 -8.670 -3.305 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.599 -7.902 0.882 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.056 -9.842 -0.000 1.00 0.00 H new ATOM 169 N PRO A 11 -13.081 -1.285 -3.565 1.00 0.00 N ATOM 170 CA PRO A 11 -12.470 -1.780 -4.781 1.00 0.00 C ATOM 171 C PRO A 11 -10.940 -1.912 -4.686 1.00 0.00 C ATOM 172 O PRO A 11 -10.285 -1.188 -3.933 1.00 0.00 O ATOM 173 CB PRO A 11 -12.839 -0.744 -5.842 1.00 0.00 C ATOM 174 CG PRO A 11 -13.759 0.223 -5.164 1.00 0.00 C ATOM 175 CD PRO A 11 -13.459 0.116 -3.698 1.00 0.00 C ATOM 0 HA PRO A 11 -12.826 -2.786 -5.004 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -11.951 -0.239 -6.221 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.326 -1.215 -6.696 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.593 1.238 -5.524 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.802 -0.021 -5.368 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.654 0.786 -3.397 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -14.326 0.364 -3.085 1.00 0.00 H new ATOM 183 N PRO A 12 -10.389 -2.894 -5.402 1.00 0.00 N ATOM 184 CA PRO A 12 -8.937 -3.135 -5.470 1.00 0.00 C ATOM 185 C PRO A 12 -8.190 -1.915 -6.024 1.00 0.00 C ATOM 186 O PRO A 12 -8.650 -1.284 -6.982 1.00 0.00 O ATOM 187 CB PRO A 12 -8.822 -4.313 -6.441 1.00 0.00 C ATOM 188 CG PRO A 12 -10.167 -4.948 -6.479 1.00 0.00 C ATOM 189 CD PRO A 12 -11.153 -3.864 -6.187 1.00 0.00 C ATOM 0 HA PRO A 12 -8.500 -3.330 -4.491 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.523 -3.973 -7.433 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.065 -5.022 -6.106 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.358 -5.395 -7.455 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.240 -5.748 -5.742 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.541 -3.419 -7.104 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.010 -4.243 -5.629 1.00 0.00 H new ATOM 197 N LYS A 13 -7.036 -1.587 -5.450 1.00 0.00 N ATOM 198 CA LYS A 13 -6.355 -0.387 -5.844 1.00 0.00 C ATOM 199 C LYS A 13 -4.836 -0.545 -5.740 1.00 0.00 C ATOM 200 O LYS A 13 -4.330 -0.932 -4.692 1.00 0.00 O ATOM 201 CB LYS A 13 -6.847 0.745 -4.924 1.00 0.00 C ATOM 202 CG LYS A 13 -6.153 2.097 -5.068 1.00 0.00 C ATOM 203 CD LYS A 13 -6.210 2.620 -6.490 1.00 0.00 C ATOM 204 CE LYS A 13 -5.588 4.006 -6.598 1.00 0.00 C ATOM 205 NZ LYS A 13 -4.206 4.045 -6.050 1.00 0.00 N ATOM 0 H LYS A 13 -6.570 -2.133 -4.725 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.575 -0.160 -6.887 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.913 0.889 -5.102 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.738 0.415 -3.891 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.622 2.818 -4.398 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.112 2.004 -4.758 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.686 1.932 -7.154 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.247 2.658 -6.824 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.572 4.315 -7.643 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.210 4.724 -6.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.615 4.664 -6.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.228 4.413 -5.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.806 3.085 -6.047 1.00 0.00 H new ATOM 219 N PRO A 14 -4.077 -0.305 -6.833 1.00 0.00 N ATOM 220 CA PRO A 14 -2.620 -0.283 -6.767 1.00 0.00 C ATOM 221 C PRO A 14 -2.133 0.705 -5.694 1.00 0.00 C ATOM 222 O PRO A 14 -2.658 1.839 -5.574 1.00 0.00 O ATOM 223 CB PRO A 14 -2.181 0.158 -8.174 1.00 0.00 C ATOM 224 CG PRO A 14 -3.430 0.634 -8.847 1.00 0.00 C ATOM 225 CD PRO A 14 -4.552 -0.137 -8.221 1.00 0.00 C ATOM 0 HA PRO A 14 -2.200 -1.250 -6.490 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.435 0.951 -8.123 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.730 -0.669 -8.722 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.566 1.706 -8.705 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.386 0.457 -9.922 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.495 0.408 -8.266 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.713 -1.095 -8.715 1.00 0.00 H new ATOM 233 N CYS A 15 -1.157 0.275 -4.939 1.00 0.00 N ATOM 234 CA CYS A 15 -0.627 0.971 -3.821 1.00 0.00 C ATOM 235 C CYS A 15 0.198 2.156 -4.268 1.00 0.00 C ATOM 236 O CYS A 15 0.598 2.262 -5.440 1.00 0.00 O ATOM 237 CB CYS A 15 0.170 -0.047 -2.993 1.00 0.00 C ATOM 238 SG CYS A 15 1.433 0.566 -1.857 1.00 0.00 S ATOM 0 H CYS A 15 -0.693 -0.618 -5.105 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.417 1.393 -3.200 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.543 -0.632 -2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.654 -0.733 -3.688 1.00 0.00 H new ATOM 243 N PHE A 16 0.404 3.041 -3.368 1.00 0.00 N ATOM 244 CA PHE A 16 1.116 4.273 -3.632 1.00 0.00 C ATOM 245 C PHE A 16 1.847 4.782 -2.394 1.00 0.00 C ATOM 246 O PHE A 16 1.424 4.515 -1.262 1.00 0.00 O ATOM 247 CB PHE A 16 0.153 5.358 -4.187 1.00 0.00 C ATOM 248 CG PHE A 16 -1.045 5.667 -3.305 1.00 0.00 C ATOM 249 CD1 PHE A 16 -2.215 4.928 -3.420 1.00 0.00 C ATOM 250 CD2 PHE A 16 -0.999 6.694 -2.374 1.00 0.00 C ATOM 251 CE1 PHE A 16 -3.309 5.207 -2.625 1.00 0.00 C ATOM 252 CE2 PHE A 16 -2.092 6.976 -1.576 1.00 0.00 C ATOM 253 CZ PHE A 16 -3.248 6.231 -1.702 1.00 0.00 C ATOM 0 H PHE A 16 0.085 2.946 -2.404 1.00 0.00 H new ATOM 0 HA PHE A 16 1.869 4.058 -4.390 1.00 0.00 H new ATOM 0 HB2 PHE A 16 0.717 6.278 -4.342 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.208 5.036 -5.164 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.270 4.125 -4.140 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.098 7.281 -2.271 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -4.212 4.624 -2.726 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.042 7.778 -0.855 1.00 0.00 H new ATOM 0 HZ PHE A 16 -4.103 6.449 -1.079 1.00 0.00 H new ATOM 263 N VAL A 17 2.949 5.494 -2.650 1.00 0.00 N ATOM 264 CA VAL A 17 3.778 6.179 -1.643 1.00 0.00 C ATOM 265 C VAL A 17 4.371 5.239 -0.586 1.00 0.00 C ATOM 266 O VAL A 17 3.718 4.936 0.427 1.00 0.00 O ATOM 267 CB VAL A 17 3.033 7.382 -0.969 1.00 0.00 C ATOM 268 CG1 VAL A 17 3.937 8.104 0.033 1.00 0.00 C ATOM 269 CG2 VAL A 17 2.542 8.365 -2.027 1.00 0.00 C ATOM 0 H VAL A 17 3.305 5.616 -3.598 1.00 0.00 H new ATOM 0 HA VAL A 17 4.620 6.580 -2.206 1.00 0.00 H new ATOM 0 HB VAL A 17 2.176 6.980 -0.429 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.391 8.933 0.483 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.246 7.407 0.812 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.818 8.487 -0.482 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.027 9.194 -1.542 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.393 8.747 -2.592 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.855 7.858 -2.704 1.00 0.00 H new ATOM 279 N ARG A 18 5.575 4.722 -0.894 1.00 0.00 N ATOM 280 CA ARG A 18 6.410 3.908 -0.003 1.00 0.00 C ATOM 281 C ARG A 18 7.617 3.396 -0.759 1.00 0.00 C ATOM 282 O ARG A 18 8.738 3.783 -0.415 1.00 0.00 O ATOM 283 CB ARG A 18 5.653 2.775 0.719 1.00 0.00 C ATOM 284 CG ARG A 18 4.959 1.766 -0.164 1.00 0.00 C ATOM 285 CD ARG A 18 3.752 1.229 0.560 1.00 0.00 C ATOM 286 NE ARG A 18 2.798 2.324 0.812 1.00 0.00 N ATOM 287 CZ ARG A 18 1.609 2.227 1.385 1.00 0.00 C ATOM 288 NH1 ARG A 18 1.200 1.064 1.905 1.00 0.00 N ATOM 289 NH2 ARG A 18 0.830 3.305 1.447 1.00 0.00 N ATOM 290 OXT ARG A 18 7.457 2.670 -1.766 1.00 0.00 O ATOM 0 H ARG A 18 6.006 4.868 -1.807 1.00 0.00 H new ATOM 0 HA ARG A 18 6.741 4.563 0.803 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.360 2.243 1.356 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.908 3.225 1.375 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.659 2.231 -1.103 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.640 0.953 -0.414 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.277 0.449 -0.034 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.054 0.772 1.503 1.00 0.00 H new ATOM 0 HE ARG A 18 3.085 3.256 0.513 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.806 0.245 1.861 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.282 0.997 2.345 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.152 4.190 1.056 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.089 3.246 1.886 1.00 0.00 H new TER 304 ARG A 18